2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid

C14H17FN2O3S — CID 103592601

IUPAC2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17FN2O3S/c1-8-4-12-11(5-10(8)15)16-14(21-7-13(18)19)17(12)6-9(2)20-3/h4-5,9H,6-7H2,1-3H3,(H,18,19)
InChIKeyXARXWHCJBLIGIS-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.70
Rot. Bonds6

About 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 103592601) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID103592601
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17FN2O3S/c1-8-4-12-11(5-10(8)15)16-14(21-7-13(18)19)17(12)6-9(2)20-3/h4-5,9H,6-7H2,1-3H3,(H,18,19)
InChIKeyXARXWHCJBLIGIS-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
2-[5-fluoro-6-methyl-1-[(E)-pent-3-enyl]benzimidazol-2-yl]sulfanylacetic acid
CID 103592589
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 102699336
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66111040

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 103592601) is 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid is COC(C)Cn1c(SCC(=O)O)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XARXWHCJBLIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-8-4-12-11(5-10(8)15)16-14(21-7-13(18)19)17(12)6-9(2)20-3/h4-5,9H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 312.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103592601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).